2,4-dimethyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide

C18H18F3N3O3 — CID 9277009

IUPAC2,4-dimethyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide
SMILESCc1ccc(C(=O)NCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C18H18F3N3O3/c1-11-3-5-14(12(2)9-11)17(25)23-8-7-22-15-6-4-13(18(19,20)21)10-16(15)24(26)27/h3-6,9-10,22H,7-8H2,1-2H3,(H,23,25)
InChIKeySESLOFUYEOFNBY-UHFFFAOYSA-N
MW381.35 g/mol
LogP4.07
Rot. Bonds6

About 2,4-dimethyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide

2,4-dimethyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide (PubChem CID 9277009) has the molecular formula C18H18F3N3O3 and a molecular weight of 381.35 g/mol. Its IUPAC name is 2,4-dimethyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide.

Molecular Properties

Compound Name2,4-dimethyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide
PubChem CID9277009
Molecular FormulaC18H18F3N3O3
Molecular Weight381.35 g/mol
Exact Mass381.13
IUPAC Name2,4-dimethyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide
SMILESCc1ccc(C(=O)NCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C18H18F3N3O3/c1-11-3-5-14(12(2)9-11)17(25)23-8-7-22-15-6-4-13(18(19,20)21)10-16(15)24(26)27/h3-6,9-10,22H,7-8H2,1-2H3,(H,23,25)
InChIKeySESLOFUYEOFNBY-UHFFFAOYSA-N
XLogP4.07
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(methylamino)-5-nitro-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide
CID 24549856
tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]carbamate
CID 2795746
4-(tert-butylsulfamoyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide
CID 24549953
2-(4-methylphenoxy)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide
CID 9012223
(2S)-2-(carbamoylamino)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]propanamide
CID 9277045
2-(4-fluorophenyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide
CID 9276976
1-methyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]pyrazole-4-carboxamide
CID 9277201
4-chloro-N'-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzohydrazide
CID 67757758
N-[2-[4-(methylsulfamoyl)-2-nitroanilino]ethyl]-4-(trifluoromethyl)benzamide
CID 24661935
N-[2-(methylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119501915
N-ethyl-4-methyl-3-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]benzamide
CID 55782763
2-hydroxy-4-methyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
CID 31644062

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide?
The IUPAC name of 2,4-dimethyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide (CID 9277009) is 2,4-dimethyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide.
What is the SMILES notation for 2,4-dimethyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide?
The canonical SMILES for 2,4-dimethyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide is Cc1ccc(C(=O)NCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(C)c1.
What is the InChIKey of 2,4-dimethyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide?
The InChIKey is SESLOFUYEOFNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O3/c1-11-3-5-14(12(2)9-11)17(25)23-8-7-22-15-6-4-13(18(19,20)21)10-16(15)24(26)27/h3-6,9-10,22H,7-8H2,1-2H3,(H,23,25).
What are the key properties of 2,4-dimethyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide?
2,4-dimethyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide has a molecular weight of 381.35 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide is sourced from PubChem (CID 9277009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).